(Q82952650)

English

Spirost-1-en-3-one

group of stereoisomers with the chemical formula C₂₇H₄₀O₃

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Statements

instance of

group of stereoisomers

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subclass of

chemical compound

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mass

412.29774513999996 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₂₇H₄₀O₃

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based on heuristic

inferred from SMILES

canonical SMILES

CC1CCC2(OC1)OC1CC3C4CCC5CC(=O)C=CC5(C)C4CCC3(C)C1C2C

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

C[C@@H]1CCC2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5CC(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C

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based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C27H40O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h8,10,16-18,20-24H,5-7,9,11-15H2,1-4H3/t16-,17+,18+,20-,21+,22+,23+,24+,25+,26+,27?/m1/s1

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InChIKey

GNGRJSXLQYQGKU-VNBWCXQLSA-N

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1 reference

26 December 2021

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DSSTOX compound identifier

DTXCID501397180

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(Q82952650)

Spirost-1-en-3-one

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Identifiers

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